1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one

C17H18O4 — CID 56847287

IUPAC1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
SMILESO=C(CCc1ccc(O)cc1)CCc1ccc(O)c(O)c1
InChIInChI=1S/C17H18O4/c18-14-6-1-12(2-7-14)3-8-15(19)9-4-13-5-10-16(20)17(21)11-13/h1-2,5-7,10-11,18,20-21H,3-4,8-9H2
InChIKeyUNJDOJHALHFGQJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.94
Rot. Bonds6

About 1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one

1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one (PubChem CID 56847287) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
PubChem CID56847287
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
SMILESO=C(CCc1ccc(O)cc1)CCc1ccc(O)c(O)c1
InChIInChI=1S/C17H18O4/c18-14-6-1-12(2-7-14)3-8-15(19)9-4-13-5-10-16(20)17(21)11-13/h1-2,5-7,10-11,18,20-21H,3-4,8-9H2
InChIKeyUNJDOJHALHFGQJ-UHFFFAOYSA-N
XLogP2.94
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
3-(3,4-dihydroxyphenyl)propanethioic S-acid
CID 145421410
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
1-(4-hydroxyphenyl)heptan-3-one
CID 154262256
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365
4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid
CID 68621917
3-(3,4-dihydroxyphenyl)propanehydrazide
CID 3746537
3-(3,4-dihydroxyphenyl)-N-methylpropanamide
CID 15132211
(5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one
CID 58302080

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one (CID 56847287) is 1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one is O=C(CCc1ccc(O)cc1)CCc1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one?
The InChIKey is UNJDOJHALHFGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c18-14-6-1-12(2-7-14)3-8-15(19)9-4-13-5-10-16(20)17(21)11-13/h1-2,5-7,10-11,18,20-21H,3-4,8-9H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one?
1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one has a molecular weight of 286.33 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one is sourced from PubChem (CID 56847287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).